These tools will no longer be maintained as of December 31, 2024. Archived website can be found here. PubMed4Hh GitHub repository can be found here. Contact NLM Customer Service if you have questions.


Pubmed for Handhelds

PUBMED FOR HANDHELDS

Search MEDLINE/PubMed

  • Title: Computational vibrational and electronic spectroscopy of the water nitric oxide complex.
    Author: Salmi T, Runeberg N, Halonen L, Lane JR, Kjaergaard HG.
    Journal: J Phys Chem A; 2010 Apr 15; 114(14):4835-42. PubMed ID: 20121280.
    Abstract:
    The water nitric oxide complex has been studied computationally. We consider the four lowest energy structures of the H(2)O-NO complex: two from both symmetries (2)A' and (2)A''. We use the coupled cluster method with correlation consistent basis sets in all ab initio calculations. Vibrational transitions have been calculated using a model that describes the complex as two individually vibrating monomer units: H(2)O and NO. We use the variational method to solve the vibrational problem. The OH-stretching energy levels and transition intensities are calculated up to the second and NO-stretching to the third overtone region. We also study NO-stretching vibronic transitions (A(2)Sigma(+) <-- X(2)Pi). We use an isolated local mode approach to calculate energies and oscillator strengths of the vibronic transitions. The results for the complex are compared to the corresponding monomer ones.
    [Abstract] [Full Text] [Related] [New Search]